GENERAL INFO

Title: 000011660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Cl 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1037.71099063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -2.8742 -0.0007 2.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5967 -44.8590 -42.5474 0.0006 0.0020 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1037.71099063 Eh
Zero-point correction 0.083301 Eh
Thermal correction to Energy 0.089742 Eh
Thermal correction to Enthalpy 0.090686 Eh
Thermal correction to Gibbs Free Energy 0.052961 Eh
Sum of electronic and zero-point Energies -1037.627690 Eh
Sum of electronic and thermal Energies -1037.621249 Eh
Sum of electronic and thermal Enthalpies -1037.620304 Eh
Sum of electronic and thermal Free Energies -1037.658030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.8742 0.0000 2.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5967 -43.4288 -42.5474 0.0000 0.0000 0.0000

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